MMsINC Database Search


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MMsINC code: MMs00053820

Type: Neutral
Formula: C₁₀H₈F₄O

SMILES:

Fc1cc(C(=O)CC)c(cc1)C(F)(F)F

InChI:

InChI=1/C10H8F4O/c1-2-9(15)7-5-6(11)3-4-8(7)10(12,13)14/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6692 kcal/mol

Physical Properties
Molecular Weight: 220.165 g/mol	logS: -3.25045	SlogP: 3.7487	Reactive groups: 0

Topological Properties
Globularity: 0.0425778	Sterimol/B1: 2.63381	Sterimol/B2: 2.64246	Sterimol/B3: 4.47227
Sterimol/B4: 4.75925	Sterimol/L: 11.3103

Surface and Volume Properties
Accessible surface: 369.537	Positive charged surface: 163.121	Negative charged surface: 206.415	Volume: 174.5
Hydrophobic surface: 243.359	Hydrophilic surface: 126.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.